methyl 3-acetamido-4-hydroxy-2-[(2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

C12H19NO8 — CID 139026026

IUPACmethyl 3-acetamido-4-hydroxy-2-[(2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=CC(O)C(NC(C)=O)C(C(O)[C@H](O)CO)O1
InChIInChI=1S/C12H19NO8/c1-5(15)13-9-6(16)3-8(12(19)20-2)21-11(9)10(18)7(17)4-14/h3,6-7,9-11,14,16-18H,4H2,1-2H3,(H,13,15)/t6?,7-,9?,10?,11?/m1/s1
InChIKeySPILYXOSOLBQAQ-YGLTZNPRSA-N
MW305.28 g/mol
LogP-2.98
Rot. Bonds5

About methyl 3-acetamido-4-hydroxy-2-[(2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

methyl 3-acetamido-4-hydroxy-2-[(2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 139026026) has the molecular formula C12H19NO8 and a molecular weight of 305.28 g/mol. Its IUPAC name is methyl 3-acetamido-4-hydroxy-2-[(2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetamido-4-hydroxy-2-[(2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID139026026
Molecular FormulaC12H19NO8
Molecular Weight305.28 g/mol
Exact Mass305.11
IUPAC Namemethyl 3-acetamido-4-hydroxy-2-[(2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=CC(O)C(NC(C)=O)C(C(O)[C@H](O)CO)O1
InChIInChI=1S/C12H19NO8/c1-5(15)13-9-6(16)3-8(12(19)20-2)21-11(9)10(18)7(17)4-14/h3,6-7,9-11,14,16-18H,4H2,1-2H3,(H,13,15)/t6?,7-,9?,10?,11?/m1/s1
InChIKeySPILYXOSOLBQAQ-YGLTZNPRSA-N
XLogP-2.98
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 5-2.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze methyl 3-acetamido-4-hydroxy-2-[(2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetyl chloride;methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate;hydrochloride
CID 160839084
[(2R,3R,4S)-2-[(1S,2S)-3-cyano-1,2-dihydroxypropyl]-4-hydroxy-6-methoxycarbonyl-3,4-dihydro-2H-pyran-3-yl]carbamic acid
CID 5273244
(2R,3R,4R)-3-acetamido-4-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 24828476
(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 163076661
(3R)-3-acetamido-4-amino-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 71083230
(2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 46936641
(2R,3R,4S)-3-acetamido-4-amino-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 70198862
methyl (2R,3R,4S)-3-acetamido-4-amino-2-(2,3-dihydroxy-1-methoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;phosphoric acid
CID 175288454
methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate;sulfuric acid
CID 175288472
(2R,3R,4S)-3-acetamido-4-[(Z)-prop-1-enyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 142059287
methyl (2R,3R,4S)-2-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-carboxylate
CID 102454089
methyl 3-(1-acetamidoethyl)-4-(methylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 90995014

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-4-hydroxy-2-[(2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl 3-acetamido-4-hydroxy-2-[(2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 139026026) is methyl 3-acetamido-4-hydroxy-2-[(2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl 3-acetamido-4-hydroxy-2-[(2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl 3-acetamido-4-hydroxy-2-[(2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)C1=CC(O)C(NC(C)=O)C(C(O)[C@H](O)CO)O1.
What is the InChIKey of methyl 3-acetamido-4-hydroxy-2-[(2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is SPILYXOSOLBQAQ-YGLTZNPRSA-N. The full InChI is InChI=1S/C12H19NO8/c1-5(15)13-9-6(16)3-8(12(19)20-2)21-11(9)10(18)7(17)4-14/h3,6-7,9-11,14,16-18H,4H2,1-2H3,(H,13,15)/t6?,7-,9?,10?,11?/m1/s1.
What are the key properties of methyl 3-acetamido-4-hydroxy-2-[(2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
methyl 3-acetamido-4-hydroxy-2-[(2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 305.28 g/mol, XLogP of -2.98, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-4-hydroxy-2-[(2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 139026026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).